Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567232/Gau-2578.inp" -scrdir="/scratch/webmo-5066/567232/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2579. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2016 ****************************************** %mem=20GB %NProcShared=12 Will use up to 12 processors via shared memory. %CHK=output.chk ---------------------------------------------------------------------- #N TD(NStates=25) B3LYP/6-31G(d) SCRF=(PCM,Solvent=Tetrahydrofuran) Em piricalDispersion=GD3 Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,70=2201,72=20,74=-5,124=31/1,2,8,3; 4//1; 5/5=2,38=5,53=20/2; 8/6=1,10=2,108=25/1; 9/41=25,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------------ TPE-RNO-1_UV ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 18 B22 17 A21 16 D20 0 H 23 B23 18 A22 17 D21 0 H 22 B24 21 A23 20 D22 0 H 21 B25 20 A24 19 D23 0 H 20 B26 19 A25 18 D24 0 H 19 B27 18 A26 17 D25 0 C 17 B28 16 A27 15 D26 0 C 29 B29 17 A28 16 D27 0 C 30 B30 29 A29 17 D28 0 C 31 B31 30 A30 29 D29 0 C 32 B32 31 A31 30 D30 0 C 29 B33 17 A32 16 D31 0 H 34 B34 29 A33 17 D32 0 H 33 B35 32 A34 31 D33 0 H 32 B36 31 A35 30 D34 0 H 31 B37 30 A36 29 D35 0 H 30 B38 29 A37 17 D36 0 C 16 B39 15 A38 14 D37 0 C 40 B40 16 A39 15 D38 0 C 41 B41 40 A40 16 D39 0 C 42 B42 41 A41 40 D40 0 C 43 B43 42 A42 41 D41 0 C 40 B44 16 A43 15 D42 0 H 45 B45 40 A44 16 D43 0 H 44 B46 43 A45 42 D44 0 H 43 B47 42 A46 41 D45 0 H 42 B48 41 A47 40 D46 0 H 41 B49 40 A48 16 D47 0 C 15 B50 14 A49 13 D48 0 C 12 B51 11 A50 10 D49 0 H 52 B52 12 A51 11 D50 0 H 51 B53 15 A52 14 D51 0 H 14 B54 13 A53 12 D52 0 H 13 B55 12 A54 11 D53 0 C 11 B56 10 A55 9 D54 0 C 8 B57 7 A56 6 D55 0 H 58 B58 8 A57 7 D56 0 H 57 B59 11 A58 10 D57 0 H 10 B60 9 A59 8 D58 0 C 9 B61 8 A60 7 D59 0 O 62 B62 9 A61 8 D60 0 C 63 B63 62 A62 9 D61 0 N 64 B64 63 A63 62 D62 0 N 62 B65 9 A64 8 D63 0 N 64 B66 63 A65 62 D64 0 H 67 B67 64 A66 63 D65 0 C 67 B68 64 A67 63 D66 0 C 69 B69 67 A68 64 D67 0 C 70 B70 69 A69 67 D68 0 C 71 B71 70 A70 69 D69 0 C 72 B72 71 A71 70 D70 0 C 69 B73 67 A72 64 D71 0 H 74 B74 69 A73 67 D72 0 H 73 B75 72 A74 71 D73 0 H 72 B76 71 A75 70 D74 0 H 71 B77 70 A76 69 D75 0 H 70 B78 69 A77 67 D76 0 C 7 B79 6 A78 5 D77 0 C 80 B80 7 A79 6 D78 0 O 81 B81 80 A80 7 D79 0 C 6 B82 5 A81 4 D80 0 C 3 B83 2 A82 1 D81 0 H 84 B84 3 A83 2 D82 0 C 81 B85 80 A84 7 D83 0 C 86 B86 81 A85 80 D84 0 C 87 B87 86 A86 81 D85 0 C 80 B88 7 A87 6 D86 0 H 89 B89 80 A88 7 D87 0 H 88 B90 87 A89 86 D88 0 N 87 B91 86 A90 81 D89 0 C 92 B92 87 A91 86 D90 0 H 93 B93 92 A92 87 D91 0 H 93 B94 92 A93 87 D92 0 C 93 B95 92 A94 87 D93 0 H 96 B96 93 A95 92 D94 0 H 96 B97 93 A96 92 D95 0 H 96 B98 93 A97 92 D96 0 C 92 B99 87 A98 86 D97 0 H 100 B100 92 A99 87 D98 0 H 100 B101 92 A100 87 D99 0 C 100 B102 92 A101 87 D100 0 H 103 B103 100 A102 92 D101 0 H 103 B104 100 A103 92 D102 0 H 103 B105 100 A104 92 D103 0 H 86 B106 81 A105 80 D104 0 H 5 B107 4 A106 3 D105 0 H 4 B108 3 A107 2 D106 0 C 2 B109 1 A108 3 D107 0 H 110 B110 2 A109 1 D108 0 H 110 B111 2 A110 1 D109 0 C 110 B112 2 A111 1 D110 0 H 113 B113 110 A112 2 D111 0 H 113 B114 110 A113 2 D112 0 H 113 B115 110 A114 2 D113 0 H 1 B116 2 A115 3 D114 0 H 1 B117 2 A116 3 D115 0 C 1 B118 2 A117 3 D116 0 H 119 B119 1 A118 2 D117 0 H 119 B120 1 A119 2 D118 0 H 119 B121 1 A120 2 D119 0 Variables: B1 1.47109 B2 1.35968 B3 1.44088 B4 1.36721 B5 1.42399 B6 1.40707 B7 1.48922 B8 1.41355 B9 1.40234 B10 1.40061 B11 1.48192 B12 1.40576 B13 1.39031 B14 1.40504 B15 1.48989 B16 1.36514 B17 1.49088 B18 1.40522 B19 1.39404 B20 1.3977 B21 1.39748 B22 1.40548 B23 1.0864 B24 1.08674 B25 1.08658 B26 1.08675 B27 1.08558 B28 1.49168 B29 1.40508 B30 1.39415 B31 1.39761 B32 1.39767 B33 1.4054 B34 1.08639 B35 1.08675 B36 1.08661 B37 1.0868 B38 1.08567 B39 1.49158 B40 1.40548 B41 1.39464 B42 1.39745 B43 1.39769 B44 1.40512 B45 1.08556 B46 1.08673 B47 1.08657 B48 1.08683 B49 1.08653 B50 1.40522 B51 1.40574 B52 1.08637 B53 1.08602 B54 1.0852 B55 1.0863 B56 1.40472 B57 1.39885 B58 1.08579 B59 1.08525 B60 1.08392 B61 1.45719 B62 1.38494 B63 1.35278 B64 1.31304 B65 1.29694 B66 1.35277 B67 1.01274 B68 1.41233 B69 1.40435 B70 1.39229 B71 1.39741 B72 1.39542 B73 1.40322 B74 1.08129 B75 1.08652 B76 1.08574 B77 1.08627 B78 1.08718 B79 1.40677 B80 1.42424 B81 1.36204 B82 1.4239 B83 1.41964 B84 1.08019 B85 1.37874 B86 1.41857 B87 1.4402 B88 1.4237 B89 1.08448 B90 1.08141 B91 1.3558 B92 1.47004 B93 1.09389 B94 1.09318 B95 1.53116 B96 1.09503 B97 1.09462 B98 1.0952 B99 1.4709 B100 1.09286 B101 1.0938 B102 1.53078 B103 1.09468 B104 1.09519 B105 1.09509 B106 1.08085 B107 1.08433 B108 1.08071 B109 1.481 B110 1.09834 B111 1.09604 B112 1.5256 B113 1.09458 B114 1.09421 B115 1.09394 B116 1.09236 B117 1.08855 B118 1.53199 B119 1.09481 B120 1.09501 B121 1.09522 A1 120.87354 A2 121.55003 A3 121.54172 A4 121.89946 A5 124.65912 A6 120.33038 A7 122.8586 A8 119.38547 A9 121.89584 A10 120.69691 A11 120.93656 A12 120.964 A13 121.08961 A14 121.44033 A15 122.30108 A16 122.62624 A17 121.18958 A18 120.78395 A19 120.21425 A20 119.58818 A21 120.34705 A22 119.21867 A23 120.12409 A24 120.20332 A25 119.67096 A26 119.14433 A27 122.35519 A28 121.08732 A29 120.80752 A30 120.19454 A31 119.58652 A32 120.45955 A33 119.20342 A34 120.12209 A35 120.21545 A36 119.68241 A37 119.13392 A38 114.94086 A39 120.42256 A40 120.8424 A41 120.14333 A42 119.57593 A43 121.13488 A44 119.13836 A45 120.10759 A46 120.21763 A47 119.72863 A48 119.2259 A49 117.89839 A50 121.0571 A51 119.81758 A52 119.31322 A53 119.7192 A54 119.77202 A55 118.00288 A56 118.4447 A57 118.93564 A58 119.96053 A59 118.7778 A60 121.64903 A61 117.85922 A62 102.68599 A63 112.96657 A64 130.99899 A65 120.64004 A66 112.91959 A67 130.19381 A68 116.92824 A69 120.26235 A70 120.45965 A71 119.12212 A72 123.53359 A73 120.80708 A74 120.07657 A75 120.42675 A76 119.22677 A77 119.67438 A78 119.16396 A79 119.28611 A80 120.5721 A81 116.02088 A82 121.30732 A83 122.4402 A84 123.08506 A85 120.13505 A86 117.40772 A87 124.58233 A88 118.67952 A89 120.04204 A90 121.51727 A91 121.91791 A92 106.96087 A93 109.26441 A94 112.71359 A95 110.06066 A96 111.16782 A97 110.6903 A98 122.54476 A99 109.54871 A100 106.80239 A101 112.69033 A102 111.13072 A103 110.69156 A104 110.08367 A105 117.66292 A106 119.46207 A107 120.24563 A108 119.85577 A109 108.43787 A110 107.80925 A111 115.85508 A112 107.61318 A113 112.21204 A114 112.64849 A115 108.808 A116 107.97213 A117 113.05184 A118 111.18456 A119 110.80379 A120 110.02849 D1 5.08467 D2 179.18709 D3 0.47014 D4 -179.67144 D5 -2.44251 D6 103.60992 D7 177.85105 D8 0.52544 D9 179.90768 D10 143.6482 D11 179.72247 D12 -0.10651 D13 179.33387 D14 48.3506 D15 -168.3327 D16 48.53286 D17 178.84132 D18 0.02478 D19 -0.57738 D20 -133.72917 D21 1.01842 D22 -179.75309 D23 179.86089 D24 -179.73083 D25 -1.31481 D26 11.8785 D27 49.28103 D28 179.16895 D29 -0.03874 D30 -0.61498 D31 -132.78002 D32 0.7602 D33 -179.67534 D34 179.92189 D35 -179.69723 D36 -0.95929 D37 -132.00618 D38 46.78031 D39 -179.29856 D40 0.98874 D41 0.07234 D42 -130.89298 D43 -1.40649 D44 179.22416 D45 179.67081 D46 -179.13931 D47 1.17811 D48 1.34003 D49 -35.96698 D50 -1.81887 D51 179.32924 D52 179.66889 D53 -2.13369 D54 0.2725 D55 -77.47523 D56 1.73619 D57 178.15028 D58 -178.80217 D59 -2.99173 D60 171.1104 D61 179.29292 D62 0.12238 D63 -10.01 D64 -179.35687 D65 174.23628 D66 0.56843 D67 162.98719 D68 179.11843 D69 0.31515 D70 -0.5719 D71 -18.38476 D72 -0.18101 D73 -179.466 D74 179.62919 D75 179.96422 D76 -1.19417 D77 179.76928 D78 -1.50555 D79 1.66763 D80 -0.56736 D81 -175.17546 D82 0.54576 D83 -178.87099 D84 0.49659 D85 -0.9853 D86 179.3863 D87 -0.98209 D88 179.42919 D89 178.88461 D90 -5.44392 D91 -150.60921 D92 -36.16259 D93 88.07219 D94 178.97251 D95 -60.83726 D96 59.32568 D97 174.88425 D98 -36.79234 D99 -151.12629 D100 87.69727 D101 -61.45196 D102 58.66256 D103 178.33453 D104 -178.61784 D105 -179.77465 D106 -1.06471 D107 -169.80275 D108 111.50123 D109 -132.90618 D110 -11.51943 D111 179.74355 D112 -62.12339 D113 61.33783 D114 -43.58602 D115 -157.43855 D116 80.34897 D117 -59.59881 D118 60.55073 D119 -179.69468 Stoichiometry C61H54N5O2(1+) Framework group C1[X(C61H54N5O2)] Deg. of freedom 360 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.126215 -5.336947 -3.457315 2 7 0 -6.765679 -4.362286 -2.559971 3 6 0 -6.018728 -3.497107 -1.823585 4 6 0 -4.587142 -3.423864 -1.969683 5 6 0 -3.838012 -2.542397 -1.240937 6 6 0 -4.427362 -1.657770 -0.293381 7 6 0 -3.714196 -0.724700 0.481615 8 6 0 -2.230253 -0.644769 0.385207 9 6 0 -1.561768 0.379988 -0.322696 10 6 0 -0.159779 0.410642 -0.328411 11 6 0 0.604273 -0.554100 0.340322 12 6 0 2.084889 -0.497296 0.315074 13 6 0 2.841535 -0.865376 1.441200 14 6 0 4.230810 -0.817755 1.416249 15 6 0 4.921996 -0.402883 0.265474 16 6 0 6.410019 -0.334913 0.234872 17 6 0 7.196314 -1.362094 0.671060 18 6 0 8.664783 -1.216176 0.883268 19 6 0 9.191109 -0.134980 1.610353 20 6 0 10.563825 -0.019668 1.824105 21 6 0 11.438443 -0.983413 1.314407 22 6 0 10.927268 -2.069919 0.599447 23 6 0 9.552936 -2.190459 0.396091 24 1 0 9.158021 -3.041918 -0.151024 25 1 0 11.599058 -2.826440 0.202728 26 1 0 12.508567 -0.892159 1.479192 27 1 0 10.950917 0.821631 2.392784 28 1 0 8.514161 0.616465 2.004753 29 6 0 6.647826 -2.717443 0.966516 30 6 0 5.815520 -3.379304 0.048120 31 6 0 5.320044 -4.653162 0.322783 32 6 0 5.648006 -5.291418 1.522108 33 6 0 6.486108 -4.650008 2.438445 34 6 0 6.989828 -3.380288 2.157663 35 1 0 7.649122 -2.888542 2.867416 36 1 0 6.751011 -5.140484 3.371336 37 1 0 5.260991 -6.283751 1.737089 38 1 0 4.681704 -5.150319 -0.402813 39 1 0 5.558151 -2.884940 -0.883573 40 6 0 6.970546 0.933432 -0.314607 41 6 0 6.469523 2.175911 0.110347 42 6 0 6.977161 3.366819 -0.408357 43 6 0 7.982637 3.337508 -1.378423 44 6 0 8.474165 2.107891 -1.825600 45 6 0 7.972552 0.918303 -1.299550 46 1 0 8.357967 -0.035241 -1.646884 47 1 0 9.247110 2.074773 -2.588785 48 1 0 8.375269 4.264512 -1.787255 49 1 0 6.586109 4.317881 -0.056567 50 1 0 5.681995 2.202581 0.858428 51 6 0 4.164233 -0.009883 -0.850762 52 6 0 2.774659 -0.066598 -0.831578 53 1 0 2.220266 0.202407 -1.726270 54 1 0 4.674853 0.325417 -1.748698 55 1 0 4.794772 -1.101327 2.298962 56 1 0 2.337191 -1.163458 2.355980 57 6 0 -0.075279 -1.575313 1.024841 58 6 0 -1.466609 -1.614698 1.043136 59 1 0 -1.975977 -2.410187 1.578563 60 1 0 0.485294 -2.356231 1.528526 61 1 0 0.342484 1.211990 -0.857990 62 6 0 -2.292824 1.399098 -1.064567 63 8 0 -1.575578 2.469789 -1.571747 64 6 0 -2.529282 3.195887 -2.198849 65 7 0 -3.724538 2.660243 -2.106515 66 7 0 -3.549490 1.490465 -1.371958 67 7 0 -2.210643 4.340916 -2.844894 68 1 0 -2.992873 4.739858 -3.349477 69 6 0 -0.959803 4.974764 -3.013127 70 6 0 -0.868801 5.943516 -4.025761 71 6 0 0.326515 6.624575 -4.239873 72 6 0 1.449592 6.348203 -3.455606 73 6 0 1.354007 5.388921 -2.446730 74 6 0 0.160215 4.704314 -2.212224 75 1 0 0.105919 3.981042 -1.410276 76 1 0 2.215109 5.168024 -1.822039 77 1 0 2.383168 6.875363 -3.626986 78 1 0 0.378291 7.370151 -5.028169 79 1 0 -1.735637 6.156396 -4.646438 80 6 0 -4.415888 0.097864 1.381632 81 6 0 -5.833634 -0.010186 1.464024 82 8 0 -6.504081 -0.922257 0.706544 83 6 0 -5.842754 -1.737896 -0.160154 84 6 0 -6.619066 -2.622340 -0.880314 85 1 0 -7.683778 -2.608619 -0.698603 86 6 0 -6.600682 0.772020 2.301116 87 6 0 -5.985046 1.747866 3.126381 88 6 0 -4.550717 1.860880 3.062323 89 6 0 -3.810922 1.069371 2.228455 90 1 0 -2.733007 1.185168 2.200546 91 1 0 -4.038125 2.596923 3.666422 92 7 0 -6.714223 2.547295 3.943338 93 6 0 -8.184170 2.532109 3.936047 94 1 0 -8.515082 3.534082 4.224410 95 1 0 -8.538204 2.378430 2.913263 96 6 0 -8.769348 1.486226 4.889008 97 1 0 -9.863393 1.524675 4.862903 98 1 0 -8.451306 0.476376 4.611078 99 1 0 -8.443633 1.674644 5.917539 100 6 0 -6.094514 3.489396 4.887764 101 1 0 -5.187151 3.045416 5.304789 102 1 0 -6.788433 3.599089 5.726117 103 6 0 -5.806569 4.854168 4.257080 104 1 0 -5.103735 4.762973 3.422792 105 1 0 -6.728457 5.307088 3.877034 106 1 0 -5.374313 5.529447 5.002981 107 1 0 -7.667806 0.600543 2.310022 108 1 0 -2.763097 -2.513301 -1.380535 109 1 0 -4.076722 -4.076125 -2.663914 110 6 0 -8.216048 -4.461414 -2.277197 111 1 0 -8.345934 -4.753215 -1.226324 112 1 0 -8.648529 -3.460516 -2.388859 113 6 0 -9.002444 -5.422688 -3.163186 114 1 0 -10.047069 -5.393882 -2.837552 115 1 0 -8.976925 -5.128861 -4.216903 116 1 0 -8.656874 -6.456722 -3.073370 117 1 0 -5.323434 -4.837811 -4.004730 118 1 0 -6.854290 -5.625536 -4.213329 119 6 0 -5.605315 -6.576553 -2.723121 120 1 0 -4.863988 -6.304798 -1.964712 121 1 0 -6.423710 -7.104872 -2.222975 122 1 0 -5.135731 -7.264181 -3.434574 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0387726 0.0143851 0.0127705 Standard basis: 6-31G(d) (6D, 7F) There are 1128 symmetry adapted cartesian basis functions of A symmetry. There are 1128 symmetry adapted basis functions of A symmetry. 1128 basis functions, 2120 primitive gaussians, 1128 cartesian basis functions 235 alpha electrons 235 beta electrons nuclear repulsion energy 9231.4285365341 Hartrees. NAtoms= 122 NActive= 122 NUniq= 122 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9231.2878556363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 122. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1128 RedAO= T EigKep= 2.72D-04 NBF= 1128 NBsUse= 1128 1.00D-06 EigRej= -1.00D+00 NBFU= 1128 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 202064547. Iteration 1 A*A^-1 deviation from unit magnitude is 1.41D-14 for 4793. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-14 for 7395 4135. Iteration 1 A^-1*A deviation from unit magnitude is 1.33D-14 for 4793. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-07 for 5396 5368. Iteration 2 A*A^-1 deviation from unit magnitude is 9.66D-15 for 2306. Iteration 2 A*A^-1 deviation from orthogonality is 9.55D-15 for 7923 4025. Iteration 2 A^-1*A deviation from unit magnitude is 2.22D-15 for 3873. Iteration 2 A^-1*A deviation from orthogonality is 9.92D-16 for 3729 956. Error on total polarization charges = 0.01573 SCF Done: E(RB3LYP) = -2781.22780228 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 69 1128 NBasis= 1128 NAE= 235 NBE= 235 NFC= 68 NFV= 0 NROrb= 1060 NOA= 167 NOB= 167 NVA= 893 NVB= 893 **** Warning!!: The smallest alpha delta epsilon is 0.91075013D-01 Would need an additional 612148600000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 7.4257, EpsInf= 1.9740) Inv3: Mode=1 IEnd= 202064547. Iteration 1 A*A^-1 deviation from unit magnitude is 1.44D-14 for 7092. Iteration 1 A*A^-1 deviation from orthogonality is 1.25D-14 for 8092 6993. Iteration 1 A^-1*A deviation from unit magnitude is 1.42D-14 for 5884. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-14 for 5454 5431. Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 100 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 100 NMult 0 NNew 100 CISAX will form 100 AO SS matrices at one time. New state 2 was old state 3 New state 3 was old state 2 New state 5 was old state 6 New state 6 was old state 5 New state 9 was old state 11 New state 10 was old state 9 New state 11 was old state 16 New state 12 was old state 10 New state 14 was old state 12 New state 15 was old state 14 New state 16 was old state 15 New state 17 was old state 19 New state 19 was old state 20 New state 20 was old state 17 New state 22 was old state 23 New state 23 was old state 22 New state 24 was old state 25 New state 25 was old state 31 Iteration 2 Dimension 150 NMult 100 NNew 50 New state 4 was old state 6 New state 5 was old state 4 New state 6 was old state 5 New state 8 was old state 9 New state 9 was old state 8 New state 10 was old state 12 New state 11 was old state 10 New state 12 was old state 13 New state 13 was old state 11 New state 16 was old state 20 New state 17 was old state 16 New state 18 was old state 17 New state 19 was old state 18 New state 20 was old state 21 New state 21 was old state 19 New state 23 was old state 24 New state 24 was old state 25 New state 25 was old state 23 Iteration 3 Dimension 200 NMult 150 NNew 50 Iteration 4 Dimension 250 NMult 200 NNew 50 Iteration 5 Dimension 296 NMult 250 NNew 46 Iteration 6 Dimension 318 NMult 296 NNew 22 Iteration 7 Dimension 320 NMult 318 NNew 2 Iteration 8 Dimension 322 NMult 320 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.7270 -0.0713 -0.1232 0.5488 0.0296 2 -0.0666 0.2421 0.5936 0.4154 0.0240 3 -0.0175 -2.8832 -2.6014 15.0808 0.9649 4 0.9682 0.1738 0.0533 0.9705 0.0737 5 -0.8603 0.0552 -0.0327 0.7442 0.0581 6 -2.1508 0.9818 -0.4286 5.7736 0.4584 7 -0.3208 -0.1118 0.0210 0.1159 0.0099 8 0.0992 -1.2444 0.3370 1.6720 0.1431 9 -1.0726 0.7844 -0.4305 1.9511 0.1681 10 0.5166 -0.6359 0.3301 0.7803 0.0673 11 0.1793 0.2313 -0.1565 0.1102 0.0096 12 0.3868 1.0909 -0.8789 2.1122 0.1859 13 -0.2347 0.3344 -0.3027 0.2585 0.0230 14 -0.9029 -0.1727 0.0641 0.8491 0.0782 15 0.8187 0.1706 -0.0841 0.7065 0.0654 16 -0.2724 -0.0574 0.0196 0.0779 0.0072 17 0.0315 -0.0091 0.0087 0.0012 0.0001 18 0.0343 0.2836 -0.2971 0.1699 0.0161 19 -0.3906 -0.3344 0.1906 0.3007 0.0291 20 -0.5566 -0.6222 0.2816 0.7762 0.0751 21 0.0545 -0.9353 0.3761 1.0193 0.0994 22 -0.0432 0.1910 0.2386 0.0953 0.0097 23 1.1745 0.1097 -0.2403 1.4492 0.1504 24 0.2778 0.2558 -0.1077 0.1542 0.0161 25 0.9292 0.3048 -0.2863 1.0383 0.1091 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0567 0.0058 0.0100 0.0033 0.0276 2 0.0056 -0.0208 -0.0517 0.0031 0.0241 3 0.0022 0.2664 0.2396 0.1284 0.8916 4 -0.0956 -0.0185 -0.0065 0.0095 0.0557 5 0.1020 -0.0067 0.0030 0.0105 0.0596 6 0.2541 -0.1155 0.0527 0.0807 0.4517 7 0.0405 0.0135 -0.0026 0.0018 0.0096 8 -0.0157 0.1567 -0.0416 0.0265 0.1379 9 0.1376 -0.1031 0.0544 0.0325 0.1678 10 -0.0660 0.0828 -0.0412 0.0129 0.0666 11 -0.0235 -0.0304 0.0209 0.0019 0.0097 12 -0.0526 -0.1397 0.1146 0.0354 0.1788 13 0.0293 -0.0464 0.0388 0.0045 0.0226 14 0.1225 0.0249 -0.0099 0.0157 0.0759 15 -0.1116 -0.0246 0.0120 0.0132 0.0635 16 0.0372 0.0079 -0.0032 0.0015 0.0070 17 -0.0044 0.0003 -0.0006 0.0000 0.0001 18 -0.0033 -0.0373 0.0393 0.0030 0.0138 19 0.0542 0.0497 -0.0274 0.0062 0.0283 20 0.0766 0.0917 -0.0424 0.0161 0.0739 21 -0.0058 0.1334 -0.0522 0.0205 0.0937 22 0.0059 -0.0244 -0.0322 0.0017 0.0073 23 -0.1795 -0.0186 0.0353 0.0338 0.1448 24 -0.0434 -0.0419 0.0152 0.0039 0.0165 25 -0.1457 -0.0449 0.0499 0.0257 0.1088 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.0586 0.0570 -0.0487 2 0.1804 -0.3432 0.2487 3 -0.5362 1.6042 -1.8537 4 -0.0282 -0.0384 0.2914 5 0.0457 0.0147 -0.0603 6 -0.0907 -0.3461 -0.9388 7 0.0311 -0.0461 -0.0662 8 0.0537 -0.0654 -0.6274 9 -0.0450 -0.2720 -1.0696 10 0.0496 0.1532 0.7319 11 -0.0494 0.0653 0.0794 12 -0.2229 0.9645 1.3993 13 -0.0764 0.2221 0.4156 14 0.0198 0.2136 0.4382 15 -0.0183 -0.1930 -0.4050 16 -0.0036 0.0741 0.1561 17 0.0148 -0.1026 -0.1630 18 -0.1818 0.8627 1.5948 19 -0.0545 0.2681 0.8855 20 -0.1045 0.7021 2.0011 21 -0.0290 0.0063 0.4462 22 -0.0319 0.2689 -0.4112 23 -0.1026 -0.3295 -0.2916 24 -0.0374 0.2962 0.1486 25 -0.0598 0.0023 0.0392 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0946 -0.0091 0.0819 0.0517 -0.1858 0.1194 2 -0.2780 0.2054 -0.1228 0.4566 0.5020 -0.1257 3 -0.0369 -0.9355 0.7137 -3.2563 -3.0027 -0.0880 4 0.3120 0.6758 0.5329 0.5115 -0.0730 0.7366 5 0.0716 0.0535 -0.0037 -0.3696 0.1667 -0.0679 6 3.3287 0.2903 -0.0818 -1.5414 0.9205 -0.0856 7 -0.1634 -0.0491 -0.0482 -0.1849 0.0940 -0.1645 8 -1.1184 0.4764 0.2960 -0.2111 -0.4192 -0.5407 9 2.1148 0.2374 -0.0388 -1.5368 0.7297 -0.1288 10 -1.6236 -0.2167 -0.0194 0.9726 -0.4220 -0.0493 11 0.4380 -0.0301 0.0423 0.0386 -0.0476 0.2287 12 0.6659 -1.1888 -0.2004 0.3519 -0.5434 1.1319 13 -0.0162 -0.4680 -0.1560 0.0330 -0.1250 0.1845 14 -1.9368 -0.8649 -0.5810 -0.0361 -0.0025 -0.5991 15 1.4858 0.7668 0.5262 -0.0091 -0.0152 0.5198 16 -0.5136 -0.2470 -0.1631 -0.0160 -0.0042 -0.1923 17 -0.1189 0.1187 0.0354 -0.0570 0.0330 -0.0543 18 0.4040 -0.8946 -0.1879 0.6907 -0.4895 0.6581 19 -0.2179 -0.1508 -0.0841 0.7486 -0.2050 -0.0906 20 -0.4054 -0.3915 -0.0886 1.5166 -0.6190 0.0621 21 0.4731 0.5543 0.2837 1.0340 -0.5493 -0.2666 22 0.0068 0.1565 -0.1080 0.4695 0.4654 -0.0648 23 0.8687 -0.3497 0.1368 -0.1318 0.1348 0.3371 24 0.4488 -0.2289 -0.0739 0.1687 0.0193 0.1987 25 0.5535 0.3408 0.1711 -0.0907 -0.0829 0.2472 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 6.3176 -19.4529 40.8853 9.2500 54.85 2 -76.8826 45.0281 -6.4768 -12.7771 100.51 3 10.5736 1232.8594 -1376.1426 -44.2365 91.15 4 -18.2205 -205.7725 233.3816 3.1295 86.99 5 -0.8870 -3.9900 31.3472 8.8234 56.26 6 46.5099 -38.7285 -200.8922 -64.3703 96.54 7 -3.4185 -15.8483 23.7529 1.4954 77.37 8 248.8812 68.7989 -234.9102 27.5900 81.62 9 -105.4765 4.1396 -97.5811 -66.3060 100.51 10 -61.8059 27.0696 -78.7020 -37.8128 104.10 11 -2.6072 -9.0874 16.2012 1.5022 80.36 12 -26.5334 193.5754 33.1550 66.7323 83.35 13 3.4250 47.6627 -32.1664 6.3071 83.60 14 3.5608 -193.8006 207.5908 5.7836 86.83 15 -1.5047 -154.7871 166.1439 3.2840 87.85 16 0.4305 -19.9228 19.2437 -0.0829 90.00 17 0.2395 0.6021 -0.8150 0.0089 90.00 18 97.8745 84.4921 -27.8120 51.5182 71.70 19 -51.7482 -28.3350 12.4301 -22.5510 100.99 20 -67.9136 -57.9315 -12.5221 -46.1224 96.05 21 -7.5652 78.2928 -178.4316 -35.9013 110.33 22 6.7414 64.2619 -40.9643 10.0130 71.15 23 -14.4110 -108.4070 187.4926 21.5582 80.13 24 -15.2561 -16.4821 -6.6964 -12.8116 114.24 25 -14.3403 -46.7461 108.4496 15.7878 22.99 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 30.1430 2.8752 -4.2424 9.5919 2 8.4921 58.7404 -104.4194 -12.3956 3 -6.6447 3270.8147 -3410.2408 -48.6903 4 19.3180 4.7227 -10.9820 4.3529 5 27.7957 -0.5732 -1.3959 8.6089 6 -137.9384 240.2702 -284.5531 -60.7404 7 7.0468 -3.6473 0.9832 1.4609 8 -3.7656 -57.5152 149.5225 29.4139 9 -34.1184 150.8784 -325.5803 -69.6067 10 -18.1201 68.9096 -170.8674 -40.0260 11 6.2606 -10.6855 8.7865 1.4539 12 60.9794 -744.1191 869.7174 62.1926 13 -12.6747 -52.5115 88.9626 7.9254 14 12.6122 26.0833 -19.8720 6.2745 15 10.5830 23.2789 -24.0919 3.2567 16 -0.6935 3.0087 -2.1587 0.0522 17 -0.3292 -0.6597 1.0013 0.0041 18 4.4071 -173.0009 335.0728 55.4930 19 -15.0546 63.4089 -119.3810 -23.6756 20 -41.1195 308.9448 -398.4554 -43.5434 21 1.1156 4.1845 -118.6693 -37.7897 22 -0.9741 -36.3222 69.3711 10.6916 23 85.2562 25.5509 -49.5502 20.4190 24 7.3515 -53.5866 11.3204 -11.6382 25 39.2760 -0.5022 7.9283 15.5674 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0412 -0.0004 -0.0012 0.0429 0.0286 2 -0.0004 -0.0050 -0.0307 0.0361 0.0240 3 0.0000 -0.7680 -0.6233 1.3913 0.9275 4 -0.0926 -0.0032 -0.0003 0.0961 0.0641 5 -0.0878 -0.0004 -0.0001 0.0882 0.0588 6 -0.5465 -0.1134 -0.0226 0.6825 0.4550 7 -0.0130 -0.0015 -0.0001 0.0146 0.0097 8 -0.0016 -0.1951 -0.0140 0.2106 0.1404 9 -0.1476 -0.0809 -0.0234 0.2519 0.1679 10 -0.0341 -0.0527 -0.0136 0.1004 0.0669 11 -0.0042 -0.0070 -0.0033 0.0145 0.0097 12 -0.0203 -0.1524 -0.1007 0.2735 0.1823 13 -0.0069 -0.0155 -0.0117 0.0342 0.0228 14 -0.1106 -0.0043 -0.0006 0.1155 0.0770 15 -0.0914 -0.0042 -0.0010 0.0966 0.0644 16 -0.0101 -0.0005 -0.0001 0.0107 0.0071 17 -0.0001 0.0000 0.0000 0.0001 0.0001 18 -0.0001 -0.0106 -0.0117 0.0224 0.0149 19 -0.0212 -0.0166 -0.0052 0.0430 0.0287 20 -0.0427 -0.0571 -0.0119 0.1117 0.0744 21 -0.0003 -0.1248 -0.0196 0.1447 0.0965 22 -0.0003 -0.0047 -0.0077 0.0126 0.0084 23 -0.2108 -0.0020 -0.0085 0.2213 0.1475 24 -0.0121 -0.0107 -0.0016 0.0244 0.0163 25 -0.1354 -0.0137 -0.0143 0.1634 0.1089 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 2.1981 eV 564.06 nm f=0.0296 =0.000 233 -> 236 -0.10483 235 -> 236 0.69052 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -2781.14702478 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 2.3599 eV 525.38 nm f=0.0240 =0.000 233 -> 236 0.51030 234 -> 236 -0.46324 235 -> 236 0.13953 Excited State 3: Singlet-A 2.6116 eV 474.74 nm f=0.9649 =0.000 233 -> 236 0.47209 234 -> 236 0.52325 Excited State 4: Singlet-A 3.0993 eV 400.04 nm f=0.0737 =0.000 223 -> 236 -0.15612 231 -> 236 0.50640 232 -> 236 -0.44395 Excited State 5: Singlet-A 3.1839 eV 389.41 nm f=0.0581 =0.000 228 -> 236 0.24756 230 -> 236 0.17261 231 -> 236 0.39687 232 -> 236 0.47139 Excited State 6: Singlet-A 3.2408 eV 382.57 nm f=0.4584 =0.000 232 -> 236 -0.10690 235 -> 237 0.66998 235 -> 238 0.15527 Excited State 7: Singlet-A 3.4705 eV 357.25 nm f=0.0099 =0.000 228 -> 236 0.32213 229 -> 236 0.15876 230 -> 236 0.51887 231 -> 236 -0.20977 232 -> 236 -0.20772 Excited State 8: Singlet-A 3.4936 eV 354.89 nm f=0.1431 =0.000 234 -> 237 0.65981 234 -> 238 -0.14429 235 -> 238 -0.16505 Excited State 9: Singlet-A 3.5158 eV 352.65 nm f=0.1681 =0.000 228 -> 236 0.18805 229 -> 236 0.21123 230 -> 236 -0.26896 234 -> 237 0.13922 235 -> 237 -0.12488 235 -> 238 0.54658 Excited State 10: Singlet-A 3.5205 eV 352.18 nm f=0.0673 =0.000 228 -> 236 0.30879 229 -> 236 0.37782 230 -> 236 -0.31010 234 -> 237 -0.10232 235 -> 238 -0.36346 Excited State 11: Singlet-A 3.5656 eV 347.72 nm f=0.0096 =0.000 227 -> 236 -0.10855 228 -> 236 -0.39375 229 -> 236 0.52352 230 -> 236 0.16293 Excited State 12: Singlet-A 3.5924 eV 345.13 nm f=0.1859 =0.000 223 -> 236 0.13129 224 -> 236 -0.16592 233 -> 237 0.64365 233 -> 238 -0.11765 Excited State 13: Singlet-A 3.6376 eV 340.84 nm f=0.0230 =0.000 224 -> 236 0.55664 225 -> 236 -0.25765 226 -> 236 -0.19436 228 -> 236 0.13015 233 -> 237 0.17394 Excited State 14: Singlet-A 3.7570 eV 330.01 nm f=0.0782 =0.000 222 -> 236 0.10428 223 -> 236 -0.42067 227 -> 236 0.47728 228 -> 236 -0.11635 231 -> 236 -0.11778 Excited State 15: Singlet-A 3.7755 eV 328.39 nm f=0.0654 =0.000 222 -> 236 -0.22611 223 -> 236 0.35072 225 -> 236 -0.18205 227 -> 236 0.47847 Excited State 16: Singlet-A 3.7880 eV 327.31 nm f=0.0072 =0.000 223 -> 236 -0.15360 224 -> 236 0.11167 225 -> 236 -0.19717 226 -> 236 0.64454 Excited State 17: Singlet-A 3.8659 eV 320.71 nm f=0.0001 =0.000 222 -> 236 0.20533 223 -> 236 0.17143 224 -> 236 0.35275 225 -> 236 0.51257 226 -> 236 0.12841 227 -> 236 0.10224 Excited State 18: Singlet-A 3.8704 eV 320.34 nm f=0.0161 =0.000 233 -> 238 -0.28938 234 -> 237 0.12038 234 -> 238 0.57768 234 -> 239 0.11263 235 -> 239 0.13995 Excited State 19: Singlet-A 3.9439 eV 314.37 nm f=0.0291 =0.000 222 -> 236 0.52213 223 -> 236 0.17749 225 -> 236 -0.25609 233 -> 238 -0.11843 234 -> 238 -0.16344 235 -> 239 0.23965 Excited State 20: Singlet-A 3.9479 eV 314.05 nm f=0.0751 =0.000 222 -> 236 -0.27842 223 -> 236 -0.10250 225 -> 236 0.12048 233 -> 238 -0.27252 234 -> 238 -0.24165 235 -> 239 0.46288 235 -> 240 0.14458 Excited State 21: Singlet-A 3.9787 eV 311.62 nm f=0.0994 =0.000 233 -> 238 0.53151 234 -> 238 0.16224 235 -> 239 0.37735 235 -> 240 0.11102 Excited State 22: Singlet-A 4.1647 eV 297.70 nm f=0.0097 =0.000 220 -> 236 0.60747 221 -> 236 -0.31516 Excited State 23: Singlet-A 4.2351 eV 292.76 nm f=0.1504 =0.000 231 -> 237 0.14763 231 -> 238 0.10327 232 -> 237 0.53015 232 -> 238 0.13085 234 -> 239 0.18124 235 -> 241 0.25139 Excited State 24: Singlet-A 4.2625 eV 290.87 nm f=0.0161 =0.000 218 -> 236 -0.16416 219 -> 236 0.50023 220 -> 236 0.14634 221 -> 236 0.40035 Excited State 25: Singlet-A 4.2900 eV 289.01 nm f=0.1091 =0.000 218 -> 236 0.21444 219 -> 236 0.26622 220 -> 236 -0.15673 221 -> 236 -0.25892 234 -> 239 0.32307 234 -> 240 -0.15493 235 -> 240 -0.13413 235 -> 241 -0.29619 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 25 LETran= 460. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.25745 -19.25113 -14.40575 -14.39646 -14.39610 Alpha occ. eigenvalues -- -14.37838 -14.36459 -10.34030 -10.30263 -10.29814 Alpha occ. eigenvalues -- -10.29795 -10.27883 -10.27686 -10.26557 -10.25771 Alpha occ. eigenvalues -- -10.24491 -10.24319 -10.24277 -10.24212 -10.23986 Alpha occ. eigenvalues -- -10.23828 -10.23463 -10.23424 -10.22921 -10.22839 Alpha occ. eigenvalues -- -10.22798 -10.22253 -10.22081 -10.22031 -10.21957 Alpha occ. eigenvalues -- -10.21753 -10.21536 -10.21473 -10.21429 -10.21115 Alpha occ. eigenvalues -- -10.21088 -10.21029 -10.20555 -10.20533 -10.20520 Alpha occ. eigenvalues -- -10.20423 -10.20418 -10.20394 -10.20386 -10.20337 Alpha occ. eigenvalues -- -10.20314 -10.20094 -10.20067 -10.19880 -10.19759 Alpha occ. eigenvalues -- -10.19676 -10.19621 -10.19617 -10.19592 -10.19573 Alpha occ. eigenvalues -- -10.19528 -10.19524 -10.19521 -10.19517 -10.19507 Alpha occ. eigenvalues -- -10.19501 -10.19476 -10.19465 -10.19441 -10.19433 Alpha occ. eigenvalues -- -10.19407 -10.19398 -10.19379 -1.18043 -1.14358 Alpha occ. eigenvalues -- -0.99684 -0.99157 -0.98809 -0.98502 -0.91441 Alpha occ. eigenvalues -- -0.89250 -0.89053 -0.88308 -0.87142 -0.86573 Alpha occ. eigenvalues -- -0.85978 -0.85449 -0.84151 -0.83969 -0.81987 Alpha occ. eigenvalues -- -0.81100 -0.79648 -0.79538 -0.79363 -0.78826 Alpha occ. eigenvalues -- -0.78497 -0.77414 -0.76889 -0.76119 -0.75976 Alpha occ. eigenvalues -- -0.75719 -0.75432 -0.75164 -0.74996 -0.74802 Alpha occ. eigenvalues -- -0.74599 -0.74081 -0.73854 -0.71154 -0.69749 Alpha occ. eigenvalues -- -0.68972 -0.68744 -0.67235 -0.66834 -0.66443 Alpha occ. eigenvalues -- -0.66023 -0.64599 -0.64402 -0.63804 -0.62840 Alpha occ. eigenvalues -- -0.62644 -0.62136 -0.61581 -0.61340 -0.61157 Alpha occ. eigenvalues -- -0.60866 -0.60645 -0.60081 -0.59928 -0.59518 Alpha occ. eigenvalues -- -0.58534 -0.57264 -0.57082 -0.56267 -0.55463 Alpha occ. eigenvalues -- -0.55266 -0.54625 -0.53974 -0.53694 -0.52861 Alpha occ. eigenvalues -- -0.52712 -0.52369 -0.52110 -0.51831 -0.51348 Alpha occ. eigenvalues -- -0.51150 -0.50831 -0.50318 -0.50009 -0.49592 Alpha occ. eigenvalues -- -0.49204 -0.48706 -0.48357 -0.47673 -0.47568 Alpha occ. eigenvalues -- -0.47341 -0.46842 -0.46541 -0.46450 -0.46146 Alpha occ. eigenvalues -- -0.46064 -0.45553 -0.45466 -0.45348 -0.45231 Alpha occ. eigenvalues -- -0.45043 -0.44957 -0.44909 -0.44858 -0.44733 Alpha occ. eigenvalues -- -0.44539 -0.44435 -0.44086 -0.43766 -0.43225 Alpha occ. eigenvalues -- -0.43118 -0.43066 -0.42677 -0.42452 -0.42401 Alpha occ. eigenvalues -- -0.42296 -0.42135 -0.41783 -0.41691 -0.41321 Alpha occ. eigenvalues -- -0.40786 -0.40317 -0.40206 -0.39965 -0.39869 Alpha occ. eigenvalues -- -0.39651 -0.39409 -0.39287 -0.39036 -0.38696 Alpha occ. eigenvalues -- -0.38160 -0.37972 -0.37924 -0.37390 -0.37298 Alpha occ. eigenvalues -- -0.37242 -0.37124 -0.37104 -0.36825 -0.36667 Alpha occ. eigenvalues -- -0.36449 -0.36426 -0.36244 -0.36058 -0.35963 Alpha occ. eigenvalues -- -0.35723 -0.35698 -0.35415 -0.35349 -0.35192 Alpha occ. eigenvalues -- -0.34773 -0.34703 -0.34225 -0.33442 -0.32941 Alpha occ. eigenvalues -- -0.32183 -0.31206 -0.30092 -0.29679 -0.29494 Alpha occ. eigenvalues -- -0.28858 -0.27044 -0.26906 -0.26759 -0.26607 Alpha occ. eigenvalues -- -0.26564 -0.26219 -0.25654 -0.25513 -0.25162 Alpha occ. eigenvalues -- -0.24762 -0.24554 -0.22047 -0.21728 -0.20618 Alpha virt. eigenvalues -- -0.11511 -0.07144 -0.06061 -0.04373 -0.03733 Alpha virt. eigenvalues -- -0.02272 -0.02178 -0.02000 -0.01732 -0.01588 Alpha virt. eigenvalues -- -0.01524 -0.00853 -0.00509 -0.00350 0.00152 Alpha virt. eigenvalues -- 0.01026 0.03153 0.03378 0.04765 0.06196 Alpha virt. eigenvalues -- 0.06228 0.06502 0.06880 0.08015 0.08520 Alpha virt. eigenvalues -- 0.09137 0.09204 0.09212 0.09440 0.09661 Alpha virt. eigenvalues -- 0.09822 0.10192 0.10373 0.10804 0.11228 Alpha virt. eigenvalues -- 0.11350 0.11721 0.12014 0.12177 0.12449 Alpha virt. eigenvalues -- 0.12803 0.13136 0.13464 0.13667 0.13736 Alpha virt. eigenvalues -- 0.13956 0.14014 0.14209 0.14256 0.14607 Alpha virt. eigenvalues -- 0.14742 0.14748 0.14783 0.14907 0.14972 Alpha virt. eigenvalues -- 0.15122 0.15208 0.15298 0.15356 0.15423 Alpha virt. eigenvalues -- 0.15629 0.15799 0.15860 0.16151 0.16174 Alpha virt. eigenvalues -- 0.16397 0.16488 0.16725 0.17059 0.17245 Alpha virt. eigenvalues -- 0.17436 0.17540 0.17619 0.18108 0.18187 Alpha virt. eigenvalues -- 0.18284 0.18528 0.18547 0.18640 0.18743 Alpha virt. eigenvalues -- 0.18775 0.18960 0.19220 0.19249 0.19466 Alpha virt. eigenvalues -- 0.19613 0.19824 0.20491 0.20781 0.22122 Alpha virt. eigenvalues -- 0.22526 0.22909 0.23417 0.23684 0.23885 Alpha virt. eigenvalues -- 0.24004 0.24186 0.24386 0.24539 0.24743 Alpha virt. eigenvalues -- 0.25654 0.25758 0.26230 0.26638 0.26824 Alpha virt. eigenvalues -- 0.27264 0.27525 0.28196 0.28714 0.29058 Alpha virt. eigenvalues -- 0.29301 0.29424 0.29770 0.30051 0.30121 Alpha virt. eigenvalues -- 0.30336 0.30494 0.30558 0.31073 0.31317 Alpha virt. eigenvalues -- 0.31679 0.31964 0.32312 0.32461 0.33206 Alpha virt. eigenvalues -- 0.33592 0.33753 0.33942 0.34165 0.35051 Alpha virt. eigenvalues -- 0.35426 0.35730 0.36396 0.37011 0.37478 Alpha virt. eigenvalues -- 0.38086 0.38643 0.39882 0.40588 0.41115 Alpha virt. eigenvalues -- 0.42287 0.42588 0.43278 0.44569 0.44819 Alpha virt. eigenvalues -- 0.45047 0.45568 0.45750 0.45783 0.46302 Alpha virt. eigenvalues -- 0.46642 0.46766 0.46978 0.47179 0.47484 Alpha virt. eigenvalues -- 0.47842 0.47880 0.48008 0.48599 0.49016 Alpha virt. eigenvalues -- 0.49318 0.49608 0.49841 0.50392 0.50549 Alpha virt. eigenvalues -- 0.50818 0.50991 0.51195 0.51428 0.51537 Alpha virt. eigenvalues -- 0.51835 0.51931 0.52122 0.52504 0.52582 Alpha virt. eigenvalues -- 0.52883 0.52927 0.53202 0.53391 0.53646 Alpha virt. eigenvalues -- 0.53769 0.53861 0.53968 0.54228 0.54414 Alpha virt. eigenvalues -- 0.54457 0.54595 0.54880 0.54917 0.55152 Alpha virt. eigenvalues -- 0.55269 0.55308 0.55471 0.55656 0.55778 Alpha virt. eigenvalues -- 0.55863 0.56229 0.56233 0.56608 0.56712 Alpha virt. eigenvalues -- 0.57109 0.57150 0.57335 0.57556 0.57838 Alpha virt. eigenvalues -- 0.58027 0.58152 0.58198 0.58274 0.58446 Alpha virt. eigenvalues -- 0.58464 0.58656 0.58730 0.58785 0.58938 Alpha virt. eigenvalues -- 0.59022 0.59120 0.59145 0.59314 0.59511 Alpha virt. eigenvalues -- 0.59916 0.59995 0.60075 0.60199 0.60353 Alpha virt. eigenvalues -- 0.60472 0.60514 0.60592 0.60780 0.60852 Alpha virt. eigenvalues -- 0.60996 0.61127 0.61356 0.61465 0.61876 Alpha virt. eigenvalues -- 0.61911 0.62154 0.62432 0.63210 0.63338 Alpha virt. eigenvalues -- 0.63510 0.63791 0.63914 0.63999 0.64149 Alpha virt. eigenvalues -- 0.64404 0.64784 0.64915 0.65330 0.65729 Alpha virt. eigenvalues -- 0.65911 0.66398 0.66575 0.66632 0.67095 Alpha virt. eigenvalues -- 0.67224 0.67334 0.67748 0.67836 0.68126 Alpha virt. eigenvalues -- 0.68314 0.68743 0.69235 0.69752 0.69859 Alpha virt. eigenvalues -- 0.70043 0.71681 0.71896 0.72111 0.72906 Alpha virt. eigenvalues -- 0.73223 0.73483 0.73656 0.74311 0.74884 Alpha virt. eigenvalues -- 0.75481 0.75540 0.75781 0.75985 0.76346 Alpha virt. eigenvalues -- 0.77389 0.77597 0.78117 0.78300 0.78587 Alpha virt. eigenvalues -- 0.79445 0.79661 0.80348 0.80362 0.80762 Alpha virt. eigenvalues -- 0.80941 0.81390 0.81627 0.81832 0.82238 Alpha virt. eigenvalues -- 0.82509 0.82793 0.82938 0.83233 0.83298 Alpha virt. eigenvalues -- 0.83343 0.83544 0.83626 0.83723 0.83927 Alpha virt. eigenvalues -- 0.83953 0.84142 0.84240 0.84496 0.84536 Alpha virt. eigenvalues -- 0.84677 0.84918 0.85040 0.85124 0.85295 Alpha virt. eigenvalues -- 0.85550 0.85617 0.85888 0.86460 0.86863 Alpha virt. eigenvalues -- 0.86949 0.87203 0.87575 0.87675 0.87835 Alpha virt. eigenvalues -- 0.88013 0.88216 0.88414 0.88482 0.88607 Alpha virt. eigenvalues -- 0.88756 0.88801 0.89266 0.89566 0.89638 Alpha virt. eigenvalues -- 0.89920 0.90070 0.90346 0.90409 0.90727 Alpha virt. eigenvalues -- 0.91239 0.91540 0.91609 0.91726 0.92060 Alpha virt. eigenvalues -- 0.92524 0.93135 0.93472 0.93651 0.93912 Alpha virt. eigenvalues -- 0.94206 0.94259 0.94411 0.94566 0.94919 Alpha virt. eigenvalues -- 0.95181 0.95747 0.95810 0.95921 0.96627 Alpha virt. eigenvalues -- 0.96846 0.96959 0.97211 0.97312 0.97667 Alpha virt. eigenvalues -- 0.98226 0.98804 0.98967 0.99380 0.99965 Alpha virt. eigenvalues -- 1.00090 1.00335 1.00501 1.00830 1.01158 Alpha virt. eigenvalues -- 1.01310 1.01426 1.01853 1.02281 1.02509 Alpha virt. eigenvalues -- 1.02797 1.03316 1.03606 1.03875 1.04391 Alpha virt. eigenvalues -- 1.04612 1.04899 1.05955 1.06691 1.06875 Alpha virt. eigenvalues -- 1.07214 1.07519 1.08046 1.08263 1.08774 Alpha virt. eigenvalues -- 1.09197 1.09446 1.09739 1.10386 1.10536 Alpha virt. eigenvalues -- 1.11402 1.11594 1.12079 1.12592 1.13232 Alpha virt. eigenvalues -- 1.14105 1.14472 1.14739 1.14921 1.15037 Alpha virt. eigenvalues -- 1.15109 1.15382 1.15457 1.15830 1.16299 Alpha virt. eigenvalues -- 1.16845 1.17347 1.17588 1.18031 1.18435 Alpha virt. eigenvalues -- 1.18635 1.18893 1.19570 1.19761 1.20243 Alpha virt. eigenvalues -- 1.20375 1.20644 1.21299 1.21563 1.22265 Alpha virt. eigenvalues -- 1.22398 1.22688 1.23528 1.24132 1.24205 Alpha virt. eigenvalues -- 1.24756 1.25262 1.26228 1.26398 1.27507 Alpha virt. eigenvalues -- 1.28365 1.28881 1.30076 1.30382 1.30767 Alpha virt. eigenvalues -- 1.31163 1.31401 1.31708 1.31979 1.32584 Alpha virt. eigenvalues -- 1.33510 1.33672 1.34364 1.34597 1.34760 Alpha virt. eigenvalues -- 1.35083 1.35582 1.36161 1.36733 1.37412 Alpha virt. eigenvalues -- 1.37821 1.38371 1.38611 1.39236 1.39935 Alpha virt. eigenvalues -- 1.40019 1.41126 1.41476 1.42352 1.42451 Alpha virt. eigenvalues -- 1.42598 1.42775 1.42910 1.43301 1.43468 Alpha virt. eigenvalues -- 1.43630 1.44159 1.44540 1.44680 1.45138 Alpha virt. eigenvalues -- 1.45581 1.45734 1.45995 1.46018 1.46293 Alpha virt. eigenvalues -- 1.46545 1.46698 1.46796 1.47086 1.47224 Alpha virt. eigenvalues -- 1.47459 1.47796 1.47939 1.48686 1.49001 Alpha virt. eigenvalues -- 1.49133 1.49620 1.49903 1.50082 1.50299 Alpha virt. eigenvalues -- 1.50570 1.50784 1.51005 1.51080 1.51257 Alpha virt. eigenvalues -- 1.51793 1.52457 1.52998 1.54016 1.55003 Alpha virt. eigenvalues -- 1.56063 1.56576 1.57143 1.57504 1.59686 Alpha virt. eigenvalues -- 1.59976 1.60634 1.61333 1.61522 1.62997 Alpha virt. eigenvalues -- 1.64081 1.64454 1.65275 1.66421 1.66843 Alpha virt. eigenvalues -- 1.67365 1.68395 1.69195 1.70304 1.70797 Alpha virt. eigenvalues -- 1.71964 1.73023 1.73223 1.73394 1.73791 Alpha virt. eigenvalues -- 1.74652 1.74765 1.75572 1.76124 1.76773 Alpha virt. eigenvalues -- 1.77158 1.77673 1.77905 1.78287 1.78683 Alpha virt. eigenvalues -- 1.79278 1.79768 1.80062 1.80236 1.80548 Alpha virt. eigenvalues -- 1.80867 1.81304 1.81367 1.81594 1.81794 Alpha virt. eigenvalues -- 1.81983 1.82186 1.82739 1.83409 1.83928 Alpha virt. eigenvalues -- 1.84605 1.85040 1.85553 1.85802 1.86041 Alpha virt. eigenvalues -- 1.86205 1.86743 1.86941 1.87330 1.87530 Alpha virt. eigenvalues -- 1.87554 1.87848 1.88170 1.88775 1.89044 Alpha virt. eigenvalues -- 1.89532 1.90103 1.90377 1.90619 1.90752 Alpha virt. eigenvalues -- 1.91121 1.91182 1.91387 1.91441 1.92137 Alpha virt. eigenvalues -- 1.92513 1.92893 1.93323 1.93514 1.94073 Alpha virt. eigenvalues -- 1.94591 1.95017 1.95431 1.96054 1.96158 Alpha virt. eigenvalues -- 1.96591 1.96946 1.97004 1.97170 1.97516 Alpha virt. eigenvalues -- 1.97677 1.97941 1.98501 1.99040 1.99186 Alpha virt. eigenvalues -- 2.00237 2.00398 2.00820 2.01376 2.01833 Alpha virt. eigenvalues -- 2.02073 2.02531 2.03121 2.03278 2.03881 Alpha virt. eigenvalues -- 2.04235 2.04690 2.05184 2.05286 2.06017 Alpha virt. eigenvalues -- 2.06720 2.07251 2.07983 2.08290 2.08353 Alpha virt. eigenvalues -- 2.09190 2.09802 2.10710 2.11103 2.11585 Alpha virt. eigenvalues -- 2.11933 2.12752 2.13001 2.13068 2.13311 Alpha virt. eigenvalues -- 2.13484 2.13625 2.13938 2.14275 2.14391 Alpha virt. eigenvalues -- 2.14767 2.14847 2.15026 2.15075 2.15305 Alpha virt. eigenvalues -- 2.15423 2.15804 2.15869 2.16454 2.16600 Alpha virt. eigenvalues -- 2.17024 2.17399 2.17930 2.19069 2.19687 Alpha virt. eigenvalues -- 2.19795 2.20053 2.20155 2.20913 2.21516 Alpha virt. eigenvalues -- 2.22173 2.22715 2.23150 2.23861 2.23977 Alpha virt. eigenvalues -- 2.24424 2.25057 2.25484 2.25770 2.26092 Alpha virt. eigenvalues -- 2.26224 2.27825 2.27984 2.28146 2.28298 Alpha virt. eigenvalues -- 2.28581 2.29041 2.29132 2.29443 2.29551 Alpha virt. eigenvalues -- 2.29589 2.29939 2.30132 2.30749 2.30888 Alpha virt. eigenvalues -- 2.30968 2.31184 2.31272 2.31505 2.31593 Alpha virt. eigenvalues -- 2.32179 2.32228 2.32404 2.33106 2.33347 Alpha virt. eigenvalues -- 2.34301 2.35048 2.35454 2.35757 2.36253 Alpha virt. eigenvalues -- 2.36708 2.37887 2.38663 2.39035 2.39515 Alpha virt. eigenvalues -- 2.40059 2.40810 2.41281 2.41432 2.42043 Alpha virt. eigenvalues -- 2.42626 2.43392 2.44813 2.45305 2.47990 Alpha virt. eigenvalues -- 2.49234 2.49484 2.49993 2.50379 2.50735 Alpha virt. eigenvalues -- 2.51486 2.52240 2.52458 2.53262 2.54715 Alpha virt. eigenvalues -- 2.55291 2.56496 2.57003 2.57195 2.57478 Alpha virt. eigenvalues -- 2.57705 2.58079 2.58519 2.58557 2.59103 Alpha virt. eigenvalues -- 2.59427 2.59494 2.59540 2.60099 2.60914 Alpha virt. eigenvalues -- 2.61184 2.61600 2.61892 2.62466 2.62585 Alpha virt. eigenvalues -- 2.62990 2.63241 2.63419 2.63813 2.64354 Alpha virt. eigenvalues -- 2.64664 2.64958 2.65448 2.65747 2.66193 Alpha virt. eigenvalues -- 2.66902 2.67843 2.68580 2.69071 2.69838 Alpha virt. eigenvalues -- 2.70221 2.70703 2.70887 2.71748 2.71893 Alpha virt. eigenvalues -- 2.72104 2.72814 2.73621 2.73712 2.73971 Alpha virt. eigenvalues -- 2.74513 2.74769 2.75116 2.75351 2.76060 Alpha virt. eigenvalues -- 2.76348 2.77107 2.78075 2.78758 2.79226 Alpha virt. eigenvalues -- 2.79795 2.79995 2.80836 2.81723 2.82845 Alpha virt. eigenvalues -- 2.83244 2.83804 2.84414 2.84834 2.86077 Alpha virt. eigenvalues -- 2.86913 2.88488 2.89191 2.89777 2.91611 Alpha virt. eigenvalues -- 2.92142 2.92654 2.94558 2.96591 2.97739 Alpha virt. eigenvalues -- 2.99397 3.00079 3.00941 3.01618 3.02453 Alpha virt. eigenvalues -- 3.06411 3.08694 3.08966 3.11438 3.13054 Alpha virt. eigenvalues -- 3.15694 3.19773 3.19959 3.21591 3.27592 Alpha virt. eigenvalues -- 3.29988 3.32519 3.36766 3.39791 3.40591 Alpha virt. eigenvalues -- 3.41952 3.43410 3.45812 3.46696 3.50630 Alpha virt. eigenvalues -- 3.82233 4.01282 4.02211 4.06427 4.06917 Alpha virt. eigenvalues -- 4.07549 4.07747 4.07918 4.08234 4.08478 Alpha virt. eigenvalues -- 4.08755 4.08883 4.08989 4.10013 4.10217 Alpha virt. eigenvalues -- 4.11031 4.11643 4.12206 4.12749 4.14069 Alpha virt. eigenvalues -- 4.14296 4.15076 4.15451 4.15915 4.16381 Alpha virt. eigenvalues -- 4.16918 4.18330 4.18704 4.21447 4.22532 Alpha virt. eigenvalues -- 4.24491 4.25659 4.26003 4.27879 4.29046 Alpha virt. eigenvalues -- 4.30114 4.30708 4.31255 4.31678 4.31882 Alpha virt. eigenvalues -- 4.32412 4.33232 4.33882 4.35901 4.37193 Alpha virt. eigenvalues -- 4.38542 4.38708 4.39944 4.42605 4.42757 Alpha virt. eigenvalues -- 4.43374 4.44832 4.46429 4.47805 4.48630 Alpha virt. eigenvalues -- 4.49900 4.51430 4.55111 4.56359 4.68188 Alpha virt. eigenvalues -- 4.69685 4.70028 4.70703 4.71009 4.71421 Alpha virt. eigenvalues -- 4.76998 4.79919 4.90665 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.168799 2 N -0.491928 3 C 0.404196 4 C -0.179493 5 C -0.198243 6 C 0.128587 7 C 0.012070 8 C -0.041528 9 C 0.101705 10 C -0.259334 11 C 0.102420 12 C 0.083106 13 C -0.189485 14 C -0.170726 15 C 0.080408 16 C -0.026976 17 C -0.025103 18 C 0.073429 19 C -0.164840 20 C -0.147023 21 C -0.138857 22 C -0.146786 23 C -0.173851 24 H 0.144517 25 H 0.144545 26 H 0.144176 27 H 0.144338 28 H 0.143954 29 C 0.068561 30 C -0.165120 31 C -0.147520 32 C -0.139570 33 C -0.147078 34 C -0.172604 35 H 0.145428 36 H 0.144896 37 H 0.143519 38 H 0.143263 39 H 0.144095 40 C 0.072020 41 C -0.174665 42 C -0.147072 43 C -0.139142 44 C -0.146855 45 C -0.164540 46 H 0.145427 47 H 0.145134 48 H 0.143998 49 H 0.143119 50 H 0.141853 51 C -0.181024 52 C -0.187849 53 H 0.150646 54 H 0.151246 55 H 0.151085 56 H 0.149311 57 C -0.177588 58 C -0.168685 59 H 0.170412 60 H 0.165841 61 H 0.179533 62 C 0.516303 63 O -0.486077 64 C 0.808238 65 N -0.397051 66 N -0.396695 67 N -0.797710 68 H 0.378548 69 C 0.347576 70 C -0.201581 71 C -0.143690 72 C -0.139621 73 C -0.153899 74 C -0.177474 75 H 0.171607 76 H 0.151003 77 H 0.147487 78 H 0.153044 79 H 0.155826 80 C 0.139942 81 C 0.330342 82 O -0.541612 83 C 0.329367 84 C -0.284228 85 H 0.175090 86 C -0.280158 87 C 0.403997 88 C -0.181522 89 C -0.198266 90 H 0.176742 91 H 0.172208 92 N -0.470695 93 C -0.168405 94 H 0.180806 95 H 0.180233 96 C -0.451407 97 H 0.166874 98 H 0.165310 99 H 0.165680 100 C -0.172501 101 H 0.179461 102 H 0.181141 103 C -0.449825 104 H 0.165481 105 H 0.166431 106 H 0.166335 107 H 0.175719 108 H 0.177780 109 H 0.172038 110 C -0.127594 111 H 0.173842 112 H 0.179143 113 C -0.489613 114 H 0.174954 115 H 0.175722 116 H 0.173640 117 H 0.179640 118 H 0.184801 119 C -0.452282 120 H 0.163177 121 H 0.165845 122 H 0.165976 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.195642 2 N -0.491928 3 C 0.404196 4 C -0.007455 5 C -0.020463 6 C 0.128587 7 C 0.012070 8 C -0.041528 9 C 0.101705 10 C -0.079801 11 C 0.102420 12 C 0.083106 13 C -0.040173 14 C -0.019641 15 C 0.080408 16 C -0.026976 17 C -0.025103 18 C 0.073429 19 C -0.020885 20 C -0.002685 21 C 0.005319 22 C -0.002240 23 C -0.029334 29 C 0.068561 30 C -0.021025 31 C -0.004257 32 C 0.003950 33 C -0.002182 34 C -0.027176 40 C 0.072020 41 C -0.032812 42 C -0.003953 43 C 0.004855 44 C -0.001721 45 C -0.019113 51 C -0.029778 52 C -0.037202 57 C -0.011747 58 C 0.001726 62 C 0.516303 63 O -0.486077 64 C 0.808238 65 N -0.397051 66 N -0.396695 67 N -0.419161 69 C 0.347576 70 C -0.045755 71 C 0.009354 72 C 0.007866 73 C -0.002896 74 C -0.005867 80 C 0.139942 81 C 0.330342 82 O -0.541612 83 C 0.329367 84 C -0.109138 86 C -0.104439 87 C 0.403997 88 C -0.009313 89 C -0.021524 92 N -0.470695 93 C 0.192634 96 C 0.046456 100 C 0.188101 103 C 0.048422 110 C 0.225392 113 C 0.034703 119 C 0.042716 Electronic spatial extent (au): = 85676.0781 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -21.8641 Y= -2.1610 Z= 2.3872 Tot= 22.1000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.0517 YY= -285.2287 ZZ= -318.8372 XY= 32.5992 XZ= -22.5043 YZ= 32.3665 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 79.3208 YY= -22.8562 ZZ= -56.4647 XY= 32.5992 XZ= -22.5043 YZ= 32.3665 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1217.8424 YYY= -55.9055 ZZZ= 65.3475 XYY= -426.0630 XXY= -206.5966 XXZ= 164.9854 XZZ= -366.8540 YZZ= 114.7036 YYZ= -179.6241 XYZ= -348.0998 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65604.4530 YYYY= -20864.1850 ZZZZ= -10689.5825 XXXY= 2057.5389 XXXZ= -1241.5593 YYYX= 1284.4754 YYYZ= 157.9055 ZZZX= -660.4292 ZZZY= 505.6989 XXYY= -13828.7408 XXZZ= -12866.8672 YYZZ= -4281.4976 XXYZ= 2404.2029 YYXZ= 570.6835 ZZXY= -345.3877 N-N= 9.231287855636D+03 E-N=-2.487495255070D+04 KE= 2.754352068586D+03 1\1\GINC-COMPUTE-1-27\SP\RB3LYP TD-FC\6-31G(d)\C61H54N5O2(1+)\KSAMEDOV \23-May-2016\0\\#N TD(NStates=25) B3LYP/6-31G(d) SCRF=(PCM,Solvent=Tet rahydrofuran) EmpiricalDispersion=GD3 Geom=Connectivity\\TPE-RNO-1_UV\ \1,1\C\N,1,1.4710896\C,2,1.3596819,1,120.87354\C,3,1.4408843,2,121.550 03,1,5.0846676,0\C,4,1.3672054,3,121.54172,2,179.18709,0\C,5,1.4239946 ,4,121.89946,3,0.4701402,0\C,6,1.4070694,5,124.65912,4,-179.67144,0\C, 7,1.489218,6,120.33038,5,-2.4425106,0\C,8,1.4135508,7,122.8586,6,103.6 0992,0\C,9,1.4023357,8,119.38547,7,177.85105,0\C,10,1.4006093,9,121.89 584,8,0.5254395,0\C,11,1.4819203,10,120.69691,9,179.90768,0\C,12,1.405 7589,11,120.93656,10,143.6482,0\C,13,1.3903149,12,120.964,11,179.72247 ,0\C,14,1.4050409,13,121.08961,12,-0.1065123,0\C,15,1.4898889,14,121.4 4033,13,179.33387,0\C,16,1.3651449,15,122.30108,14,48.3506,0\C,17,1.49 08808,16,122.62624,15,-168.3327,0\C,18,1.4052249,17,121.18958,16,48.53 2857,0\C,19,1.3940359,18,120.78395,17,178.84132,0\C,20,1.3976956,19,12 0.21425,18,0.0247832,0\C,21,1.397484,20,119.58818,19,-0.5773811,0\C,18 ,1.4054837,17,120.34705,16,-133.72917,0\H,23,1.0864047,18,119.21867,17 ,1.0184197,0\H,22,1.0867437,21,120.12409,20,-179.75309,0\H,21,1.086575 7,20,120.20332,19,179.86089,0\H,20,1.0867475,19,119.67096,18,-179.7308 3,0\H,19,1.085578,18,119.14433,17,-1.3148096,0\C,17,1.4916783,16,122.3 5519,15,11.878495,0\C,29,1.4050774,17,121.08732,16,49.28103,0\C,30,1.3 941483,29,120.80752,17,179.16895,0\C,31,1.3976088,30,120.19454,29,-0.0 387438,0\C,32,1.3976749,31,119.58652,30,-0.6149798,0\C,29,1.4054041,17 ,120.45955,16,-132.78002,0\H,34,1.0863853,29,119.20342,17,0.7602022,0\ H,33,1.0867497,32,120.12209,31,-179.67534,0\H,32,1.0866104,31,120.2154 5,30,179.92189,0\H,31,1.0867998,30,119.68241,29,-179.69723,0\H,30,1.08 56733,29,119.13392,17,-0.9592929,0\C,16,1.491582,15,114.94086,14,-132. 00618,0\C,40,1.4054761,16,120.42256,15,46.780309,0\C,41,1.3946365,40,1 20.8424,16,-179.29856,0\C,42,1.397451,41,120.14333,40,0.988742,0\C,43, 1.3976856,42,119.57593,41,0.0723444,0\C,40,1.4051191,16,121.13488,15,- 130.89298,0\H,45,1.0855562,40,119.13836,16,-1.4064891,0\H,44,1.0867346 ,43,120.10759,42,179.22416,0\H,43,1.0865729,42,120.21763,41,179.67081, 0\H,42,1.0868288,41,119.72863,40,-179.13931,0\H,41,1.0865251,40,119.22 59,16,1.1781056,0\C,15,1.4052176,14,117.89839,13,1.3400288,0\C,12,1.40 57362,11,121.0571,10,-35.966984,0\H,52,1.0863651,12,119.81758,11,-1.81 88717,0\H,51,1.0860234,15,119.31322,14,179.32924,0\H,14,1.0851951,13,1 19.7192,12,179.66889,0\H,13,1.0862956,12,119.77202,11,-2.1336943,0\C,1 1,1.4047182,10,118.00288,9,0.2725026,0\C,8,1.3988513,7,118.4447,6,-77. 475235,0\H,58,1.0857903,8,118.93564,7,1.7361944,0\H,57,1.0852532,11,11 9.96053,10,178.15028,0\H,10,1.0839191,9,118.7778,8,-178.80217,0\C,9,1. 4571893,8,121.64903,7,-2.9917331,0\O,62,1.3849378,9,117.85922,8,171.11 04,0\C,63,1.3527847,62,102.68599,9,179.29292,0\N,64,1.3130415,63,112.9 6657,62,0.1223787,0\N,62,1.2969373,9,130.99899,8,-10.010005,0\N,64,1.3 527736,63,120.64004,62,-179.35687,0\H,67,1.0127401,64,112.91959,63,174 .23628,0\C,67,1.4123266,64,130.19381,63,0.5684285,0\C,69,1.4043466,67, 116.92824,64,162.98719,0\C,70,1.3922879,69,120.26235,67,179.11843,0\C, 71,1.3974112,70,120.45965,69,0.3151473,0\C,72,1.3954179,71,119.12212,7 0,-0.5719009,0\C,69,1.403221,67,123.53359,64,-18.384758,0\H,74,1.08129 14,69,120.80708,67,-0.1810082,0\H,73,1.0865224,72,120.07657,71,-179.46 6,0\H,72,1.0857406,71,120.42675,70,179.62919,0\H,71,1.0862665,70,119.2 2677,69,179.96422,0\H,70,1.087181,69,119.67438,67,-1.1941694,0\C,7,1.4 067743,6,119.16396,5,179.76928,0\C,80,1.4242426,7,119.28611,6,-1.50555 41,0\O,81,1.3620384,80,120.5721,7,1.6676267,0\C,6,1.4239045,5,116.0208 8,4,-0.5673619,0\C,3,1.4196419,2,121.30732,1,-175.17546,0\H,84,1.08019 39,3,122.4402,2,0.5457567,0\C,81,1.3787423,80,123.08506,7,-178.87099,0 \C,86,1.4185716,81,120.13505,80,0.4965926,0\C,87,1.4401997,86,117.4077 2,81,-0.9853015,0\C,80,1.423699,7,124.58233,6,179.3863,0\H,89,1.084476 2,80,118.67952,7,-0.9820926,0\H,88,1.081409,87,120.04204,86,179.42919, 0\N,87,1.3558046,86,121.51727,81,178.88461,0\C,92,1.4700435,87,121.917 91,86,-5.4439223,0\H,93,1.0938948,92,106.96087,87,-150.60921,0\H,93,1. 093181,92,109.26441,87,-36.162589,0\C,93,1.5311562,92,112.71359,87,88. 072194,0\H,96,1.0950316,93,110.06066,92,178.97251,0\H,96,1.0946199,93, 111.16782,92,-60.837257,0\H,96,1.0952021,93,110.6903,92,59.325683,0\C, 92,1.4708956,87,122.54476,86,174.88425,0\H,100,1.0928571,92,109.54871, 87,-36.792344,0\H,100,1.093797,92,106.80239,87,-151.12629,0\C,100,1.53 07758,92,112.69033,87,87.69727,0\H,103,1.094682,100,111.13072,92,-61.4 51962,0\H,103,1.0951936,100,110.69156,92,58.662561,0\H,103,1.0950869,1 00,110.08367,92,178.33453,0\H,86,1.0808503,81,117.66292,80,-178.61784, 0\H,5,1.0843322,4,119.46207,3,-179.77465,0\H,4,1.0807086,3,120.24563,2 ,-1.064714,0\C,2,1.4809989,1,119.85577,3,-169.80275,0\H,110,1.0983407, 2,108.43787,1,111.50123,0\H,110,1.0960406,2,107.80925,1,-132.90618,0\C ,110,1.5255959,2,115.85508,1,-11.519429,0\H,113,1.0945815,110,107.6131 8,2,179.74355,0\H,113,1.0942143,110,112.21204,2,-62.12339,0\H,113,1.09 39429,110,112.64849,2,61.337833,0\H,1,1.0923627,2,108.808,3,-43.586025 ,0\H,1,1.0885467,2,107.97213,3,-157.43855,0\C,1,1.5319929,2,113.05184, 3,80.348975,0\H,119,1.0948062,1,111.18456,2,-59.598814,0\H,119,1.09500 56,1,110.80379,2,60.550732,0\H,119,1.09522,1,110.02849,2,-179.69468,0\ \Version=EM64L-G09RevD.01\State=1-A\HF=-2781.2278023\RMSD=9.099e-09\PG =C01 [X(C61H54N5O2)]\\@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 17 hours 50 minutes 40.4 seconds. File lengths (MBytes): RWF= 10415 Int= 0 D2E= 0 Chk= 1124 Scr= 1 Normal termination of Gaussian 09 at Mon May 23 18:01:53 2016.